5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid

C25H23ClN2O4 — CID 118714631

IUPAC5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H23ClN2O4/c1-25(2,3)16-10-8-15(9-11-16)22(29)28-21-7-5-4-6-18(21)23(30)27-17-12-13-20(26)19(14-17)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyCWYXAKQSDNOGEN-UHFFFAOYSA-N
MW450.92 g/mol
LogP5.84
Rot. Bonds5

About 5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid

5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid (PubChem CID 118714631) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is 5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid
PubChem CID118714631
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H23ClN2O4/c1-25(2,3)16-10-8-15(9-11-16)22(29)28-21-7-5-4-6-18(21)23(30)27-17-12-13-20(26)19(14-17)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyCWYXAKQSDNOGEN-UHFFFAOYSA-N
XLogP5.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid (CID 118714631) is 5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid is CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid?
The InChIKey is CWYXAKQSDNOGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-25(2,3)16-10-8-15(9-11-16)22(29)28-21-7-5-4-6-18(21)23(30)27-17-12-13-20(26)19(14-17)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid?
5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid has a molecular weight of 450.92 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 118714631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).